4-[1-(3-oxo-3,4-dihydroquinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 612597
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c1(nc2c([nH]c1=O)cccc2)C(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: O=C(c1nc2ccccc2[nH]c1=O)N1CCCC(C1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C21H19N3O4/c25-19-18(22-16-5-1-2-6-17(16)23-19)20(26)24-11-3-4-15(12-24)13-7-9-14(10-8-13)21(27)28/h1-2,5-10,15H,3-4,11-12H2,(H,23,25)(H,27,28)
• InChIKey: USSGAWPPMULHFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-oxo-3,4-dihydroquinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 4-[1-(3-oxo-4H-quinoxaline-2-carbonyl)piperidin-3-yl]benzoic acid
• 别名: 4-{1-[(3-oxo-3,4-dihydroquinoxalin-2-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.06726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3906584
• LogD (pH = 7.4): -0.28365067
• Log P: 2.8356848
• 摩尔折射率: 106.3299 cm^3
• 极化性: 38.659695 Å^3
• 极化表面积: 99.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.75
• 极化表面积: 103.36 Å^2
• 可自由旋转的化学键: 3